Electron and Hole Polarons at the BiVO4-Water Interface

We determine the transition levels of electron and hole polarons at the BiVO4-water interface through thermodynamic integration within a hybrid functional scheme, thereby accounting for the liquid nature of the water component. The electron polaron is found to be less stable at the interface than in the bulk by 0.18 eV, while for the hole polaron the binding energy increases by 0.20 eV when the charge localizes in the surface layer of BiVO4. These results indicate that interfacial effects on the polaron binding energy and charge distribution are sizeable and cannot trivially be inferred from bulk calculations.


Published in:
Acs Applied Materials & Interfaces, 11, 20, 18423-18426
Year:
May 22 2019
Publisher:
Washington, AMER CHEMICAL SOC
ISSN:
1944-8244
1944-8252
Keywords:
Laboratories:




 Record created 2019-06-14, last modified 2019-07-11


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